3-(Pyrrolidin-1-yl)propyl-7-fluoro-5,12-dioxo-5,12-dihydroindolizino[2,3-g]quinoline-6-carboxylate

ID: ALA4171962

PubChem CID: 145949861

Max Phase: Preclinical

Molecular Formula: C23H20FN3O4

Molecular Weight: 421.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2cccnc2C(=O)c2c1c(C(=O)OCCCN1CCCC1)c1c(F)cccn21

Standard InChI:  InChI=1S/C23H20FN3O4/c24-15-7-4-12-27-19(15)17(23(30)31-13-5-11-26-9-1-2-10-26)16-20(27)22(29)18-14(21(16)28)6-3-8-25-18/h3-4,6-8,12H,1-2,5,9-11,13H2

Standard InChI Key:  PPIYTEAZSZPXGW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   19.3426  -21.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4171962

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 421.43

Molecular Weight (Monoisotopic): 421.1438

AlogP: 2.89

#Rotatable Bonds: 5

Polar Surface Area: 80.98

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.01

CX LogP: 2.27

CX LogD: 1.57

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -0.92

References

1. Yu Q, Yang H, Zhu TW, Yu LM, Chen JW, Gu LQ, Huang ZS, An LK..  (2018)  Synthesis, cytotoxicity and structure-activity relationship of indolizinoquinolinedione derivatives as DNA topoisomerase IB catalytic inhibitors.,  152  [PMID:29705710] [10.1016/j.ejmech.2018.04.040]

Source

Source(1):

• Scientific Literature